CID 443288

4-glutathionyl cyclophosphamide

Structural Information

Molecular Formula
C17H30Cl2N5O8PS
SMILES
C1COP(=O)(NC1SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)N(CCCl)CCCl
InChI
InChI=1S/C17H30Cl2N5O8PS/c18-4-6-24(7-5-19)33(31)23-14(3-8-32-33)34-10-12(16(28)21-9-15(26)27)22-13(25)2-1-11(20)17(29)30/h11-12,14H,1-10,20H2,(H,21,28)(H,22,25)(H,23,31)(H,26,27)(H,29,30)
InChIKey
CXEDBYAXQXFDHD-UHFFFAOYSA-N
Compound name
2-amino-5-[[3-[[2-[bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda5-oxazaphosphinan-4-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

565.09296 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.10024 206.4
[M+Na]+ 588.08218 202.8
[M-H]- 564.08568 203.0
[M+NH4]+ 583.12678 228.1
[M+K]+ 604.05612 202.6
[M+H-H2O]+ 548.09022 200.4
[M+HCOO]- 610.09116 221.3
[M+CH3COO]- 624.10681 251.8
[M+Na-2H]- 586.06763 200.8
[M]+ 565.09241 209.3
[M]- 565.09351 209.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.